MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02752036

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(NC1CCCCCC1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H24N2O/c26-23(24-18-12-6-1-2-7-13-18)20-16-22(17-10-4-3-5-11-17)25-21-15-9-8-14-19(20)21/h3-5,8-11,14-16,18H,1-2,6-7,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5675 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -6.50109	SlogP: 5.3544	Reactive groups: 0

Topological Properties
Globularity: 0.0354692	Sterimol/B1: 2.50103	Sterimol/B2: 3.39885	Sterimol/B3: 3.65197
Sterimol/B4: 10.7587	Sterimol/L: 16.5469

Surface and Volume Properties
Accessible surface: 625.004	Positive charged surface: 377.798	Negative charged surface: 236.135	Volume: 352.125
Hydrophobic surface: 579.933	Hydrophilic surface: 45.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.